3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one

C8H12BNO3S — CID 162267140

IUPAC3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one
SMILESO=C(CCSC1BC1)N1CCOC1=O
InChIInChI=1S/C8H12BNO3S/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12/h6,9H,1-5H2
InChIKeyAUCOUNFCAPTVET-UHFFFAOYSA-N
MW213.07 g/mol
LogP0.28
Rot. Bonds4

About 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one

3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one (PubChem CID 162267140) has the molecular formula C8H12BNO3S and a molecular weight of 213.07 g/mol. Its IUPAC name is 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one
PubChem CID162267140
Molecular FormulaC8H12BNO3S
Molecular Weight213.07 g/mol
Exact Mass213.06
IUPAC Name3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one
SMILESO=C(CCSC1BC1)N1CCOC1=O
InChIInChI=1S/C8H12BNO3S/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12/h6,9H,1-5H2
InChIKeyAUCOUNFCAPTVET-UHFFFAOYSA-N
XLogP0.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one (CID 162267140) is 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one is O=C(CCSC1BC1)N1CCOC1=O.
What is the InChIKey of 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is AUCOUNFCAPTVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BNO3S/c11-7(1-4-14-6-5-9-6)10-2-3-13-8(10)12/h6,9H,1-5H2.
What are the key properties of 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one?
3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 213.07 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(boriran-2-ylsulfanyl)propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162267140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).